#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303878
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Qinliang Zhao'
_publ_section_title
;
Influence of Bonding Mode of the Linkers in the Electronic Communication of
Molecular Pairs Having Dimolybdenum Units Linked by Pseudohalides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11755
_journal_page_last               11766
_journal_paper_doi               10.1021/ic901826y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C64 H60 Mo4 N12 O8 S4, 3(C H2 Cl2)'
_chemical_formula_sum            'C67 H66 Cl6 Mo4 N12 O8 S4'
_chemical_formula_weight         1892.02
_chemical_name_common            '[Mo2(C15H15N2O2)2]2(SCN)4,3CH2Cl2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.965(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.424(2)
_cell_length_b                   16.010(3)
_cell_length_c                   18.649(3)
_cell_measurement_reflns_used    7122
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      2.274
_cell_volume                     3853.4(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19027
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.591
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+30.5433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                5121
_reflns_number_total             6754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901826y_si_001_4.cif
_cod_data_source_block           3
_cod_original_cell_volume        3853.3(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.46332(5) 0.66659(4) 0.42075(4) 0.0304(2) Uani 1 1 d . . .
Mo2 Mo 0.60961(5) 0.61924(4) 0.41650(4) 0.0316(2) Uani 1 1 d . . .
S2 S 0.28676(16) 0.40493(14) 0.44844(12) 0.0446(5) Uani 1 1 d . . .
S1 S 0.53680(17) 0.32233(12) 0.44072(11) 0.0389(5) Uani 1 1 d . . .
N2 N 0.3715(5) 0.5555(4) 0.4164(4) 0.0393(15) Uani 1 1 d . . .
N1 N 0.5828(5) 0.4871(4) 0.4085(4) 0.0392(15) Uani 1 1 d . . .
N5 N 0.4144(5) 0.6819(4) 0.3037(3) 0.0309(13) Uani 1 1 d . . .
N6 N 0.5704(5) 0.6325(4) 0.2997(3) 0.0340(14) Uani 1 1 d . . .
N7 N 0.5234(5) 0.7884(4) 0.4421(3) 0.0342(14) Uani 1 1 d . . .
N8 N 0.6799(5) 0.7377(4) 0.4373(3) 0.0342(14) Uani 1 1 d . . .
O5 O 0.0492(6) 0.8569(5) 0.1786(5) 0.084(2) Uani 1 1 d . . .
O6 O 0.8990(6) 0.6082(5) 0.1714(5) 0.078(2) Uani 1 1 d . . .
O7 O 0.2735(5) 1.0049(4) 0.5512(4) 0.0621(18) Uani 1 1 d . . .
C1S C 0.3564(10) 0.4725(9) 0.2373(7) 0.087(4) Uani 1 1 d . . .
H1S1 H 0.3870 0.4965 0.2869 0.104 Uiso 1 1 calc R . .
H1S2 H 0.3492 0.5177 0.2008 0.104 Uiso 1 1 calc R . .
C2 C 0.3353(5) 0.4939(5) 0.4289(4) 0.0329(16) Uani 1 1 d . . .
C1 C 0.5642(6) 0.4189(5) 0.4216(4) 0.0329(17) Uani 1 1 d . . .
C50 C 0.4815(7) 0.6645(5) 0.2653(4) 0.0395(19) Uani 1 1 d . . .
H50A H 0.4648 0.6753 0.2138 0.047 Uiso 1 1 calc R . .
C51 C 0.3196(6) 0.7218(5) 0.2677(4) 0.0370(18) Uani 1 1 d . . .
C52 C 0.3127(7) 0.7860(6) 0.2156(5) 0.048(2) Uani 1 1 d . . .
H52A H 0.3719 0.8013 0.2009 0.057 Uiso 1 1 calc R . .
C53 C 0.2215(8) 0.8267(7) 0.1859(6) 0.060(3) Uani 1 1 d . . .
H53A H 0.2177 0.8676 0.1491 0.072 Uiso 1 1 calc R . .
C54 C 0.1361(7) 0.8089(6) 0.2086(5) 0.055(2) Uani 1 1 d . . .
C55 C 0.1387(7) 0.7452(7) 0.2585(6) 0.058(3) Uani 1 1 d . . .
H55A H 0.0786 0.7310 0.2724 0.069 Uiso 1 1 calc R . .
C56 C 0.2312(7) 0.7014(6) 0.2888(5) 0.054(2) Uani 1 1 d . . .
H56A H 0.2334 0.6582 0.3234 0.065 Uiso 1 1 calc R . .
C57 C -0.0386(9) 0.8394(9) 0.1984(9) 0.100(5) Uani 1 1 d . . .
H57A H -0.0928 0.8782 0.1738 0.150 Uiso 1 1 calc R . .
H57B H -0.0252 0.8447 0.2520 0.150 Uiso 1 1 calc R . .
H57C H -0.0606 0.7828 0.1834 0.150 Uiso 1 1 calc R . .
C61 C 0.6482(6) 0.6226(5) 0.2612(4) 0.0388(18) Uani 1 1 d . . .
C62 C 0.6676(6) 0.6839(5) 0.2149(4) 0.0414(19) Uani 1 1 d . . .
H62A H 0.6245 0.7311 0.2038 0.050 Uiso 1 1 calc R . .
C63 C 0.7502(7) 0.6761(6) 0.1848(5) 0.050(2) Uani 1 1 d . . .
H63A H 0.7620 0.7175 0.1523 0.060 Uiso 1 1 calc R . .
C64 C 0.8155(7) 0.6082(7) 0.2018(5) 0.057(2) Uani 1 1 d . . .
C65 C 0.7956(8) 0.5452(7) 0.2469(6) 0.065(3) Uani 1 1 d . . .
H65A H 0.8386 0.4979 0.2577 0.079 Uiso 1 1 calc R . .
C66 C 0.7110(8) 0.5532(6) 0.2761(6) 0.058(3) Uani 1 1 d . . .
H66A H 0.6966 0.5105 0.3064 0.070 Uiso 1 1 calc R . .
C67 C 0.9760(9) 0.5459(10) 0.1959(8) 0.102(5) Uani 1 1 d . . .
H67A H 1.0301 0.5534 0.1711 0.152 Uiso 1 1 calc R . .
H67B H 0.9450 0.4911 0.1840 0.152 Uiso 1 1 calc R . .
H67C H 1.0055 0.5505 0.2494 0.152 Uiso 1 1 calc R . .
C70 C 0.6232(6) 0.8005(5) 0.4502(4) 0.0362(17) Uani 1 1 d . A .
H70A H 0.6535 0.8530 0.4648 0.043 Uiso 1 1 calc R . .
C71 C 0.4636(6) 0.8511(4) 0.4660(4) 0.0333(17) Uani 1 1 d . . .
C72 C 0.3647(7) 0.8683(5) 0.4230(5) 0.046(2) Uani 1 1 d . . .
H72A H 0.3409 0.8446 0.3753 0.055 Uiso 1 1 calc R . .
C73 C 0.3002(7) 0.9198(6) 0.4492(6) 0.054(2) Uani 1 1 d . . .
H73A H 0.2325 0.9301 0.4195 0.065 Uiso 1 1 calc R . .
C74 C 0.3339(7) 0.9556(5) 0.5175(5) 0.046(2) Uani 1 1 d . . .
C75 C 0.4341(7) 0.9418(5) 0.5606(5) 0.044(2) Uani 1 1 d . . .
H75A H 0.4586 0.9675 0.6075 0.053 Uiso 1 1 calc R . .
C76 C 0.4986(7) 0.8890(5) 0.5337(5) 0.0417(19) Uani 1 1 d . . .
H76A H 0.5670 0.8796 0.5626 0.050 Uiso 1 1 calc R . .
C77 C 0.1648(9) 1.0053(9) 0.5151(8) 0.092(4) Uani 1 1 d . . .
H77A H 0.1300 1.0414 0.5423 0.138 Uiso 1 1 calc R . .
H77B H 0.1378 0.9490 0.5140 0.138 Uiso 1 1 calc R . .
H77C H 0.1529 1.0259 0.4645 0.138 Uiso 1 1 calc R . .
C81 C 0.7902(6) 0.7473(8) 0.4496(8) 0.0337(18) Uani 0.558(10) 1 d PG A 1
C82 C 0.8424(7) 0.7106(9) 0.4028(6) 0.061(4) Uani 0.558(10) 1 d PG A 1
H82A H 0.8052 0.6815 0.3600 0.073 Uiso 0.558(10) 1 calc PR A 1
C83 C 0.9496(8) 0.7169(10) 0.4193(7) 0.069(5) Uani 0.558(10) 1 d PG A 1
H83A H 0.9849 0.6921 0.3876 0.083 Uiso 0.558(10) 1 calc PR A 1
C84 C 1.0046(6) 0.7599(11) 0.4825(8) 0.061(6) Uani 0.558(10) 1 d PGD A 1
C85 C 0.9525(10) 0.7966(10) 0.5293(7) 0.067(7) Uani 0.558(10) 1 d PG A 1
H85A H 0.9897 0.8257 0.5721 0.080 Uiso 0.558(10) 1 calc PR A 1
C86 C 0.8453(10) 0.7903(8) 0.5128(8) 0.048(4) Uani 0.558(10) 1 d PG A 1
H86A H 0.8100 0.8150 0.5445 0.057 Uiso 0.558(10) 1 calc PR A 1
C81B C 0.7872(8) 0.7545(11) 0.4471(10) 0.0337(18) Uani 0.442(10) 1 d PG A 2
C82B C 0.8176(9) 0.7688(13) 0.3826(8) 0.061(4) Uani 0.442(10) 1 d PG A 2
H82B H 0.7677 0.7705 0.3361 0.073 Uiso 0.442(10) 1 calc PR A 2
C83B C 0.9217(11) 0.7806(13) 0.3871(8) 0.069(5) Uani 0.442(10) 1 d PG A 2
H83B H 0.9422 0.7903 0.3435 0.083 Uiso 0.442(10) 1 calc PR A 2
C84B C 0.9954(7) 0.7781(15) 0.4560(11) 0.061(6) Uani 0.442(10) 1 d PGD A 2
C85B C 0.9650(11) 0.7638(14) 0.5204(8) 0.067(7) Uani 0.442(10) 1 d PG A 2
H85B H 1.0149 0.7621 0.5670 0.080 Uiso 0.442(10) 1 calc PR A 2
C86B C 0.8609(13) 0.7520(12) 0.5160(8) 0.048(4) Uani 0.442(10) 1 d PG A 2
H86B H 0.8403 0.7423 0.5595 0.057 Uiso 0.442(10) 1 calc PR A 2
O8 O 1.1098(6) 0.7729(9) 0.5109(8) 0.072(3) Uani 0.491(12) 1 d PD A 1
C87 C 1.1756(11) 0.7227(18) 0.481(3) 0.189(11) Uiso 0.491(12) 1 d PD A 1
H87A H 1.2469 0.7405 0.5011 0.284 Uiso 0.491(12) 1 calc PR A 1
H87B H 1.1559 0.7285 0.4269 0.284 Uiso 0.491(12) 1 calc PR A 1
H87C H 1.1690 0.6647 0.4938 0.284 Uiso 0.491(12) 1 calc PR A 1
O8B O 1.0973(8) 0.7908(11) 0.4565(10) 0.072(3) Uani 0.509(12) 1 d PD A 2
C87B C 1.1661(17) 0.727(3) 0.4700(19) 0.189(11) Uiso 0.509(12) 1 d PD A 2
H87D H 1.2334 0.7471 0.4683 0.284 Uiso 0.509(12) 1 calc PR A 2
H87E H 1.1427 0.6837 0.4325 0.284 Uiso 0.509(12) 1 calc PR A 2
H87F H 1.1713 0.7036 0.5190 0.284 Uiso 0.509(12) 1 calc PR A 2
Cl1 Cl 0.4404(3) 0.3990(2) 0.21998(17) 0.0860(9) Uani 1 1 d . . .
Cl2 Cl 0.2353(3) 0.4350(4) 0.2337(3) 0.157(2) Uani 1 1 d . . .
C2S C 1.0287(16) 0.4874(12) 0.4601(10) 0.089(8) Uiso 0.50 1 d PD . 1
H2S1 H 1.0718 0.5301 0.4457 0.107 Uiso 0.50 1 calc PR . 1
H2S2 H 1.0500 0.4297 0.4552 0.107 Uiso 0.50 1 calc PR . 1
Cl3 Cl 1.0909(19) 0.4942(16) 0.5556(9) 0.328(12) Uiso 0.50 1 d PD . 1
Cl4 Cl 1.0680(13) 0.5670(10) 0.4097(8) 0.219(6) Uiso 0.50 1 d PD B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Mo1 N5 94.7(2) . . ?
N7 Mo1 Mo2 91.58(17) . . ?
N5 Mo1 Mo2 91.77(16) . . ?
N7 Mo1 N2 163.3(2) . . ?
N5 Mo1 N2 92.5(2) . . ?
Mo2 Mo1 N2 103.24(18) . . ?
N7 Mo1 S1 81.55(18) . 3_666 ?
N5 Mo1 S1 159.53(17) . 3_666 ?
Mo2 Mo1 S1 108.39(6) . 3_666 ?
N2 Mo1 S1 86.39(18) . 3_666 ?
N8 Mo2 N6 94.1(2) . . ?
N8 Mo2 Mo1 92.50(17) . . ?
N6 Mo2 Mo1 91.81(17) . . ?
N8 Mo2 N1 163.6(2) . . ?
N6 Mo2 N1 92.2(2) . . ?
Mo1 Mo2 N1 102.43(18) . . ?
N8 Mo2 S2 81.95(18) . 3_666 ?
N6 Mo2 S2 161.84(18) . 3_666 ?
Mo1 Mo2 S2 106.01(6) . 3_666 ?
N1 Mo2 S2 87.38(18) . 3_666 ?
C2 S2 Mo2 102.0(3) . 3_666 ?
C1 S1 Mo1 102.3(3) . 3_666 ?
C2 N2 Mo1 165.7(6) . . ?
C1 N1 Mo2 162.8(6) . . ?
C50 N5 C51 119.6(6) . . ?
C50 N5 Mo1 118.0(5) . . ?
C51 N5 Mo1 121.7(5) . . ?
C50 N6 C61 119.8(7) . . ?
C50 N6 Mo2 119.1(5) . . ?
C61 N6 Mo2 119.9(5) . . ?
C70 N7 C71 119.9(7) . . ?
C70 N7 Mo1 118.8(5) . . ?
C71 N7 Mo1 119.4(5) . . ?
C70 N8 C81B 116.3(9) . . ?
C70 N8 C81 120.4(8) . . ?
C70 N8 Mo2 117.9(5) . . ?
C81B N8 Mo2 125.4(8) . . ?
C81 N8 Mo2 120.9(6) . . ?
C57 O5 C54 118.3(10) . . ?
C64 O6 C67 117.8(9) . . ?
C74 O7 C77 115.8(8) . . ?
Cl2 C1S Cl1 114.6(8) . . ?
Cl2 C1S H1S1 108.6 . . ?
Cl1 C1S H1S1 108.6 . . ?
Cl2 C1S H1S2 108.6 . . ?
Cl1 C1S H1S2 108.6 . . ?
H1S1 C1S H1S2 107.6 . . ?
N2 C2 S2 178.3(7) . . ?
N1 C1 S1 179.4(7) . . ?
N6 C50 N5 119.1(7) . . ?
N6 C50 H50A 120.5 . . ?
N5 C50 H50A 120.5 . . ?
C56 C51 C52 118.2(8) . . ?
C56 C51 N5 119.0(7) . . ?
C52 C51 N5 122.6(7) . . ?
C53 C52 C51 120.9(9) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C54 C53 C52 121.0(9) . . ?
C54 C53 H53A 119.5 . . ?
C52 C53 H53A 119.5 . . ?
C53 C54 C55 120.0(9) . . ?
C53 C54 O5 116.7(9) . . ?
C55 C54 O5 123.3(10) . . ?
C54 C55 C56 119.9(9) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C51 C56 C55 119.9(9) . . ?
C51 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C66 C61 C62 119.3(8) . . ?
C66 C61 N6 118.7(7) . . ?
C62 C61 N6 121.7(7) . . ?
C61 C62 C63 120.2(8) . . ?
C61 C62 H62A 119.9 . . ?
C63 C62 H62A 119.9 . . ?
C64 C63 C62 120.6(8) . . ?
C64 C63 H63A 119.7 . . ?
C62 C63 H63A 119.7 . . ?
C63 C64 C65 119.8(8) . . ?
C63 C64 O6 116.1(9) . . ?
C65 C64 O6 124.1(9) . . ?
C64 C65 C66 119.0(9) . . ?
C64 C65 H65A 120.5 . . ?
C66 C65 H65A 120.5 . . ?
C61 C66 C65 121.0(9) . . ?
C61 C66 H66A 119.5 . . ?
C65 C66 H66A 119.5 . . ?
O6 C67 H67A 109.5 . . ?
O6 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O6 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N7 C70 N8 118.9(7) . . ?
N7 C70 H70A 120.6 . . ?
N8 C70 H70A 120.6 . . ?
C76 C71 C72 118.7(8) . . ?
C76 C71 N7 121.4(7) . . ?
C72 C71 N7 119.6(7) . . ?
C71 C72 C73 120.9(8) . . ?
C71 C72 H72A 119.5 . . ?
C73 C72 H72A 119.5 . . ?
C74 C73 C72 120.3(9) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C73 C74 C75 119.9(8) . . ?
C73 C74 O7 125.1(8) . . ?
C75 C74 O7 114.9(8) . . ?
C74 C75 C76 119.2(8) . . ?
C74 C75 H75A 120.4 . . ?
C76 C75 H75A 120.4 . . ?
C71 C76 C75 120.8(8) . . ?
C71 C76 H76A 119.6 . . ?
C75 C76 H76A 119.6 . . ?
O7 C77 H77A 109.5 . . ?
O7 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O7 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 N8 121.8(9) . . ?
C86 C81 N8 118.0(9) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C83 C82 H82A 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C82 C83 H83A 120.0 . . ?
O8 C84 C83 130.5(9) . . ?
O8 C84 C85 109.5(9) . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C81 C86 H86A 120.0 . . ?
C82B C81B C86B 120.0 . . ?
C82B C81B N8 116.5(12) . . ?
C86B C81B N8 123.4(12) . . ?
C83B C82B C81B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C82B C83B C84B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
O8B C84B C83B 117.0(14) . . ?
O8B C84B C85B 123.0(14) . . ?
C83B C84B C85B 120.0 . . ?
C84B C85B C86B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C85B C86B C81B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C81B C86B H86B 120.0 . . ?
C84 O8 C87 116.43(13) . . ?
O8 C87 H87A 109.5 . . ?
O8 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O8 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C87B O8B C84B 121(3) . . ?
O8B C87B H87D 109.5 . . ?
O8B C87B H87E 109.5 . . ?
H87D C87B H87E 109.5 . . ?
O8B C87B H87F 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
Cl3 C2S C2S 59.6(13) 3_766 3_766 ?
Cl3 C2S H2S1 117.8 3_766 . ?
Cl3 C2S H2S2 117.8 3_766 . ?
C2S C2S H2S2 117.8 3_766 . ?
H2S1 C2S H2S2 114.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N7 2.105(6) . ?
Mo1 N5 2.113(6) . ?
Mo1 Mo2 2.1268(9) . ?
Mo1 N2 2.153(7) . ?
Mo1 S1 2.590(2) 3_666 ?
Mo2 N8 2.106(6) . ?
Mo2 N6 2.106(6) . ?
Mo2 N1 2.144(7) . ?
Mo2 S2 2.550(2) 3_666 ?
S2 C2 1.648(8) . ?
S2 Mo2 2.550(2) 3_666 ?
S1 C1 1.650(8) . ?
S1 Mo1 2.590(2) 3_666 ?
N2 C2 1.151(10) . ?
N1 C1 1.161(10) . ?
N5 C50 1.326(10) . ?
N5 C51 1.417(10) . ?
N6 C50 1.295(10) . ?
N6 C61 1.429(10) . ?
N7 C70 1.321(10) . ?
N7 C71 1.430(10) . ?
N8 C70 1.323(10) . ?
N8 C81B 1.427(11) . ?
N8 C81 1.444(9) . ?
O5 C57 1.359(14) . ?
O5 C54 1.379(11) . ?
O6 C64 1.388(11) . ?
O6 C67 1.419(14) . ?
O7 C74 1.399(10) . ?
O7 C77 1.429(13) . ?
C1S Cl2 1.718(13) . ?
C1S Cl1 1.720(14) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C50 H50A 0.9400 . ?
C51 C56 1.388(12) . ?
C51 C52 1.401(11) . ?
C52 C53 1.362(13) . ?
C52 H52A 0.9400 . ?
C53 C54 1.358(14) . ?
C53 H53A 0.9400 . ?
C54 C55 1.376(14) . ?
C55 C56 1.403(13) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C66 1.377(12) . ?
C61 C62 1.379(11) . ?
C62 C63 1.380(12) . ?
C62 H62A 0.9400 . ?
C63 C64 1.378(13) . ?
C63 H63A 0.9400 . ?
C64 C65 1.385(14) . ?
C65 C66 1.394(13) . ?
C65 H65A 0.9400 . ?
C66 H66A 0.9400 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C70 H70A 0.9400 . ?
C71 C76 1.364(11) . ?
C71 C72 1.377(11) . ?
C72 C73 1.379(12) . ?
C72 H72A 0.9400 . ?
C73 C74 1.356(13) . ?
C73 H73A 0.9400 . ?
C74 C75 1.382(13) . ?
C75 C76 1.397(12) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82A 0.9400 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9400 . ?
C84 O8 1.3802(11) . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9400 . ?
C86 H86A 0.9400 . ?
C81B C82B 1.3900 . ?
C81B C86B 1.3900 . ?
C82B C83B 1.3900 . ?
C82B H82B 0.9400 . ?
C83B C84B 1.3900 . ?
C83B H83B 0.9400 . ?
C84B O8B 1.3801(11) . ?
C84B C85B 1.3900 . ?
C85B C86B 1.3900 . ?
C85B H85B 0.9400 . ?
C86B H86B 0.9400 . ?
O8 C87 1.4197(10) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
O8B C87B 1.36(4) . ?
C87B H87D 0.9700 . ?
C87B H87E 0.9700 . ?
C87B H87F 0.9700 . ?
C2S Cl3 1.58(3) 3_766 ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
Cl3 C2S 1.58(3) 3_766 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Mo1 Mo2 N8 -0.1(2) . . . . ?
N5 Mo1 Mo2 N8 94.6(2) . . . . ?
N2 Mo1 Mo2 N8 -172.3(2) . . . . ?
S1 Mo1 Mo2 N8 -81.77(18) 3_666 . . . ?
N7 Mo1 Mo2 N6 -94.3(2) . . . . ?
N5 Mo1 Mo2 N6 0.5(2) . . . . ?
N2 Mo1 Mo2 N6 93.5(3) . . . . ?
S1 Mo1 Mo2 N6 -175.93(18) 3_666 . . . ?
N7 Mo1 Mo2 N1 173.0(2) . . . . ?
N5 Mo1 Mo2 N1 -92.2(2) . . . . ?
N2 Mo1 Mo2 N1 0.8(3) . . . . ?
S1 Mo1 Mo2 N1 91.41(19) 3_666 . . . ?
N7 Mo1 Mo2 S2 82.19(18) . . . 3_666 ?
N5 Mo1 Mo2 S2 176.96(17) . . . 3_666 ?
N2 Mo1 Mo2 S2 -90.01(19) . . . 3_666 ?
S1 Mo1 Mo2 S2 0.57(8) 3_666 . . 3_666 ?
N7 Mo1 N2 C2 -80(3) . . . . ?
N5 Mo1 N2 C2 165(3) . . . . ?
Mo2 Mo1 N2 C2 72(3) . . . . ?
S1 Mo1 N2 C2 -36(3) 3_666 . . . ?
N8 Mo2 N1 C1 92(2) . . . . ?
N6 Mo2 N1 C1 -155(2) . . . . ?
Mo1 Mo2 N1 C1 -63(2) . . . . ?
S2 Mo2 N1 C1 43(2) 3_666 . . . ?
N7 Mo1 N5 C50 88.4(6) . . . . ?
Mo2 Mo1 N5 C50 -3.3(5) . . . . ?
N2 Mo1 N5 C50 -106.6(6) . . . . ?
S1 Mo1 N5 C50 166.9(4) 3_666 . . . ?
N7 Mo1 N5 C51 -81.6(6) . . . . ?
Mo2 Mo1 N5 C51 -173.4(5) . . . . ?
N2 Mo1 N5 C51 83.3(6) . . . . ?
S1 Mo1 N5 C51 -3.2(9) 3_666 . . . ?
N8 Mo2 N6 C50 -90.4(6) . . . . ?
Mo1 Mo2 N6 C50 2.3(6) . . . . ?
N1 Mo2 N6 C50 104.8(6) . . . . ?
S2 Mo2 N6 C50 -166.9(5) 3_666 . . . ?
N8 Mo2 N6 C61 77.0(6) . . . . ?
Mo1 Mo2 N6 C61 169.6(5) . . . . ?
N1 Mo2 N6 C61 -87.9(6) . . . . ?
S2 Mo2 N6 C61 0.5(10) 3_666 . . . ?
N5 Mo1 N7 C70 -95.1(6) . . . . ?
Mo2 Mo1 N7 C70 -3.2(6) . . . . ?
N2 Mo1 N7 C70 149.4(8) . . . . ?
S1 Mo1 N7 C70 105.1(6) 3_666 . . . ?
N5 Mo1 N7 C71 100.5(5) . . . . ?
Mo2 Mo1 N7 C71 -167.6(5) . . . . ?
N2 Mo1 N7 C71 -15.0(12) . . . . ?
S1 Mo1 N7 C71 -59.3(5) 3_666 . . . ?
N6 Mo2 N8 C70 95.6(6) . . . . ?
Mo1 Mo2 N8 C70 3.6(6) . . . . ?
N1 Mo2 N8 C70 -152.2(8) . . . . ?
S2 Mo2 N8 C70 -102.3(6) 3_666 . . . ?
N6 Mo2 N8 C81B -92.0(10) . . . . ?
Mo1 Mo2 N8 C81B 176.0(10) . . . . ?
N1 Mo2 N8 C81B 20.3(15) . . . . ?
S2 Mo2 N8 C81B 70.2(10) 3_666 . . . ?
N6 Mo2 N8 C81 -94.8(8) . . . . ?
Mo1 Mo2 N8 C81 173.3(8) . . . . ?
N1 Mo2 N8 C81 17.5(13) . . . . ?
S2 Mo2 N8 C81 67.4(8) 3_666 . . . ?
C61 N6 C50 N5 -172.6(7) . . . . ?
Mo2 N6 C50 N5 -5.3(10) . . . . ?
C51 N5 C50 N6 176.0(7) . . . . ?
Mo1 N5 C50 N6 5.7(10) . . . . ?
C50 N5 C51 C56 145.3(8) . . . . ?
Mo1 N5 C51 C56 -44.8(10) . . . . ?
C50 N5 C51 C52 -39.9(11) . . . . ?
Mo1 N5 C51 C52 130.0(7) . . . . ?
C56 C51 C52 C53 -0.7(13) . . . . ?
N5 C51 C52 C53 -175.6(8) . . . . ?
C51 C52 C53 C54 3.3(15) . . . . ?
C52 C53 C54 C55 -4.5(16) . . . . ?
C52 C53 C54 O5 176.1(9) . . . . ?
C57 O5 C54 C53 178.1(11) . . . . ?
C57 O5 C54 C55 -1.2(16) . . . . ?
C53 C54 C55 C56 3.2(15) . . . . ?
O5 C54 C55 C56 -177.5(9) . . . . ?
C52 C51 C56 C55 -0.5(14) . . . . ?
N5 C51 C56 C55 174.5(8) . . . . ?
C54 C55 C56 C51 -0.7(15) . . . . ?
C50 N6 C61 C66 -143.3(9) . . . . ?
Mo2 N6 C61 C66 49.4(10) . . . . ?
C50 N6 C61 C62 42.4(11) . . . . ?
Mo2 N6 C61 C62 -124.8(7) . . . . ?
C66 C61 C62 C63 -1.0(13) . . . . ?
N6 C61 C62 C63 173.3(8) . . . . ?
C61 C62 C63 C64 -1.4(14) . . . . ?
C62 C63 C64 C65 2.9(16) . . . . ?
C62 C63 C64 O6 -177.1(9) . . . . ?
C67 O6 C64 C63 171.1(11) . . . . ?
C67 O6 C64 C65 -8.8(17) . . . . ?
C63 C64 C65 C66 -1.8(17) . . . . ?
O6 C64 C65 C66 178.1(10) . . . . ?
C62 C61 C66 C65 2.0(15) . . . . ?
N6 C61 C66 C65 -172.4(9) . . . . ?
C64 C65 C66 C61 -0.6(17) . . . . ?
C71 N7 C70 N8 170.9(7) . . . . ?
Mo1 N7 C70 N8 6.6(10) . . . . ?
C81B N8 C70 N7 -179.8(10) . . . . ?
C81 N8 C70 N7 -176.5(8) . . . . ?
Mo2 N8 C70 N7 -6.7(9) . . . . ?
C70 N7 C71 C76 -46.2(10) . . . . ?
Mo1 N7 C71 C76 118.0(7) . . . . ?
C70 N7 C71 C72 139.9(8) . . . . ?
Mo1 N7 C71 C72 -55.9(9) . . . . ?
C76 C71 C72 C73 -3.0(13) . . . . ?
N7 C71 C72 C73 171.1(8) . . . . ?
C71 C72 C73 C74 1.1(15) . . . . ?
C72 C73 C74 C75 1.3(14) . . . . ?
C72 C73 C74 O7 -176.2(9) . . . . ?
C77 O7 C74 C73 10.5(14) . . . . ?
C77 O7 C74 C75 -167.1(9) . . . . ?
C73 C74 C75 C76 -1.6(13) . . . . ?
O7 C74 C75 C76 176.1(7) . . . . ?
C72 C71 C76 C75 2.6(12) . . . . ?
N7 C71 C76 C75 -171.3(7) . . . . ?
C74 C75 C76 C71 -0.4(12) . . . . ?
C70 N8 C81 C82 -142.7(8) . . . . ?
C81B N8 C81 C82 -106(14) . . . . ?
Mo2 N8 C81 C82 47.9(11) . . . . ?
C70 N8 C81 C86 41.3(12) . . . . ?
C81B N8 C81 C86 78(14) . . . . ?
Mo2 N8 C81 C86 -128.1(8) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
N8 C81 C82 C83 -175.9(12) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 O8 178.4(19) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
O8 C84 C85 C86 -178.7(16) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
N8 C81 C86 C85 176.1(12) . . . . ?
C70 N8 C81B C82B -101.1(12) . . . . ?
C81 N8 C81B C82B 114(14) . . . . ?
Mo2 N8 C81B C82B 86.4(11) . . . . ?
C70 N8 C81B C86B 83.0(14) . . . . ?
C81 N8 C81B C86B -62(14) . . . . ?
Mo2 N8 C81B C86B -89.5(14) . . . . ?
C86B C81B C82B C83B 0.0 . . . . ?
N8 C81B C82B C83B -176.1(16) . . . . ?
C81B C82B C83B C84B 0.0 . . . . ?
C82B C83B C84B O8B -180(2) . . . . ?
C82B C83B C84B C85B 0.0 . . . . ?
O8B C84B C85B C86B 180(2) . . . . ?
C83B C84B C85B C86B 0.0 . . . . ?
C84B C85B C86B C81B 0.0 . . . . ?
C82B C81B C86B C85B 0.0 . . . . ?
N8 C81B C86B C85B 175.8(17) . . . . ?
C83 C84 O8 C87 -14(3) . . . . ?
C85 C84 O8 C87 165(2) . . . . ?
C83B C84B O8B C87B -108(2) . . . . ?
C85B C84B O8B C87B 72(2) . . . . ?
